簇化合物分子拓扑图的表达及其在簇数据库中的应用  

The Representation of Topological Graphs for Cluster Compounds and its Application on the Database of the Compounds

作　　者：郑安[1] 陈其铣[1] 

机构地区：[1]中国科学院福建物质结构研究所,福州350002

出　　处：《Chinese Journal of Structural Chemistry》1991年第4期302-307,共6页结构化学（英文）

摘　　要：本文以化合物结构的拓扑性质为基本出发点,讨论了一种便于计算机处理的分子簇骼低维度表示法,并用结点环境计量比较法,来实现全结构或子结构的检索。In the light of the topological characterization of molecular structures a low - dimentional representation for the molecular skeleton of cluster compounds, convenient for treatment by computers , is described, and brought up a new way of structural searching by which the atomic number sums of each element around, each vertex of the skeleton are taken as comparative criteria of searching either for the whole molecule or the fragments.

关 键 词：族合物 分子拓扑图 数据库 

分 类 号：O6－39[理学—化学]